2,5,7-Nonatrien-4-one, 9-(3-furanyl)-2,6-dimethyl-, (E,E)-

Details

• Internal ID: a83f2dab-9e2a-46ab-957a-d8994eabf114
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: (5E,7E)-9-(furan-3-yl)-2,6-dimethylnona-2,5,7-trien-4-one
• InChI: InChI=1S/C15H18O2/c1-12(2)9-15(16)10-13(3)5-4-6-14-7-8-17-11-14/h4-5,7-11H,6H2,1-3H3/b5-4+,13-10+
• InChI Key: JUFQPGYYOPLPOO-VBJRVQAISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₂
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.130679813 g/mol
• Topological Polar Surface Area (TPSA): 30.20 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.86
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• JUFQPGYYOPLPOO-VBJRVQAISA-N
• 2,5,7-Nonatrien-4-one, 9-(3-furanyl)-2,6-dimethyl-, (E,E)-
• (5E,7E)-9-(3-Furyl)-2,6-dimethyl-2,5,7-nonatrien-4-one #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.9335	93.35%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5517	55.17%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8151	81.51%
OATP1B3 inhibitior	+	0.9484	94.84%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.6312	63.12%
P-glycoprotein inhibitior	-	0.9331	93.31%
P-glycoprotein substrate	-	0.8766	87.66%
CYP3A4 substrate	-	0.5473	54.73%
CYP2C9 substrate	-	0.5928	59.28%
CYP2D6 substrate	-	0.8536	85.36%
CYP3A4 inhibition	-	0.9069	90.69%
CYP2C9 inhibition	-	0.6643	66.43%
CYP2C19 inhibition	-	0.5531	55.31%
CYP2D6 inhibition	-	0.9131	91.31%
CYP1A2 inhibition	-	0.5368	53.68%
CYP2C8 inhibition	-	0.8333	83.33%
CYP inhibitory promiscuity	+	0.8200	82.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6817	68.17%
Carcinogenicity (trinary)	Danger	0.3528	35.28%
Eye corrosion	-	0.5851	58.51%
Eye irritation	+	0.6644	66.44%
Skin irritation	+	0.6666	66.66%
Skin corrosion	-	0.8417	84.17%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4155	41.55%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	+	0.5698	56.98%
skin sensitisation	+	0.9054	90.54%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.6236	62.36%
Acute Oral Toxicity (c)	III	0.8315	83.15%
Estrogen receptor binding	+	0.7159	71.59%
Androgen receptor binding	-	0.7025	70.25%
Thyroid receptor binding	-	0.7620	76.20%
Glucocorticoid receptor binding	-	0.4830	48.30%
Aromatase binding	+	0.7630	76.30%
PPAR gamma	+	0.6141	61.41%
Honey bee toxicity	-	0.9358	93.58%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.7547	75.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.29%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.42%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	90.90%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.52%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.80%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.56%	91.11%
CHEMBL2581	P07339	Cathepsin D	85.05%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.10%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.37%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.33%	96.00%

Plants that contains it

• Phymaspermum parvifolium

Cross-Links

• PubChem: 5373041
• LOTUS: LTS0159351
• wikiData: Q105135206